2-[(5Z)-5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)acetamide

C26H17N3O4S2 — CID 16629334

About 2-[(5Z)-5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)acetamide

2-[(5Z)-5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)acetamide (PubChem CID 16629334) has the molecular formula C26H17N3O4S2 and a molecular weight of 499.57 g/mol. Its IUPAC name is 2-[(5Z)-5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5Z)-5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)acetamide
• PubChem CID: 16629334
• Molecular Formula: C26H17N3O4S2
• Molecular Weight: 499.57 g/mol
• Exact Mass: 499.07
• IUPAC Name: 2-[(5Z)-5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)acetamide
• SMILES: O=C(CN1C(=O)/C(=C/c2c3ccccc3cc3ccccc23)SC1=S)Nc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C26H17N3O4S2/c30-24(27-18-9-11-19(12-10-18)29(32)33)15-28-25(31)23(35-26(28)34)14-22-20-7-3-1-5-16(20)13-17-6-2-4-8-21(17)22/h1-14H,15H2,(H,27,30)/b23-14-
• InChIKey: SWIRRXVMARWYDO-UCQKPKSFSA-N
• XLogP: 5.74
• TPSA: 92.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.57
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)acetamide?

The IUPAC name of 2-[(5Z)-5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)acetamide (CID 16629334) is 2-[(5Z)-5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)acetamide.

What is the SMILES notation for 2-[(5Z)-5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)acetamide?

The canonical SMILES for 2-[(5Z)-5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)acetamide is O=C(CN1C(=O)/C(=C/c2c3ccccc3cc3ccccc23)SC1=S)Nc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 2-[(5Z)-5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)acetamide?

The InChIKey is SWIRRXVMARWYDO-UCQKPKSFSA-N. The full InChI is InChI=1S/C26H17N3O4S2/c30-24(27-18-9-11-19(12-10-18)29(32)33)15-28-25(31)23(35-26(28)34)14-22-20-7-3-1-5-16(20)13-17-6-2-4-8-21(17)22/h1-14H,15H2,(H,27,30)/b23-14-.

What are the key properties of 2-[(5Z)-5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)acetamide?

2-[(5Z)-5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)acetamide has a molecular weight of 499.57 g/mol, XLogP of 5.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)acetamide is sourced from PubChem (CID 16629334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).